MMsINC Database Search


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MMsINC code: MMs01168336

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C1N(CCC)C(=Nc2c1cccc2)C(NCc1ccccc1)C

InChI:

InChI=1/C20H23N3O/c1-3-13-23-19(15(2)21-14-16-9-5-4-6-10-16)22-18-12-8-7-11-17(18)20(23)24/h4-12,15,21H,3,13-14H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4683 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.47649	SlogP: 4.0271	Reactive groups: 0

Topological Properties
Globularity: 0.152452	Sterimol/B1: 1.969	Sterimol/B2: 3.43901	Sterimol/B3: 5.48835
Sterimol/B4: 10.895	Sterimol/L: 15.0497

Surface and Volume Properties
Accessible surface: 602.169	Positive charged surface: 370.202	Negative charged surface: 231.968	Volume: 331.875
Hydrophobic surface: 511.463	Hydrophilic surface: 90.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01168337
COMGENEX-ZINC04917240